6-[[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid

C34H30F6N2O5 — CID 138602221

About 6-[[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid

6-[[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid (PubChem CID 138602221) has the molecular formula C34H30F6N2O5 and a molecular weight of 660.61 g/mol. Its IUPAC name is 6-[[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid
• PubChem CID: 138602221
• Molecular Formula: C34H30F6N2O5
• Molecular Weight: 660.61 g/mol
• Exact Mass: 660.21
• IUPAC Name: 6-[[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid
• SMILES: O=C(O)c1cc(C(F)(F)F)c2cc(OCC34CCC(OCc5c(-c6ccccc6C(F)(F)F)noc5C5CC5)(CC3)CC4)ccc2n1
• InChI: InChI=1S/C34H30F6N2O5/c35-33(36,37)24-4-2-1-3-21(24)28-23(29(47-42-28)19-5-6-19)17-46-32-12-9-31(10-13-32,11-14-32)18-45-20-7-8-26-22(15-20)25(34(38,39)40)16-27(41-26)30(43)44/h1-4,7-8,15-16,19H,5-6,9-14,17-18H2,(H,43,44)
• InChIKey: GMWOGVFLSCQHJC-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 94.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.61
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid?

The IUPAC name of 6-[[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid (CID 138602221) is 6-[[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid.

What is the SMILES notation for 6-[[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid?

The canonical SMILES for 6-[[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid is O=C(O)c1cc(C(F)(F)F)c2cc(OCC34CCC(OCc5c(-c6ccccc6C(F)(F)F)noc5C5CC5)(CC3)CC4)ccc2n1.

What is the InChIKey of 6-[[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid?

The InChIKey is GMWOGVFLSCQHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F6N2O5/c35-33(36,37)24-4-2-1-3-21(24)28-23(29(47-42-28)19-5-6-19)17-46-32-12-9-31(10-13-32,11-14-32)18-45-20-7-8-26-22(15-20)25(34(38,39)40)16-27(41-26)30(43)44/h1-4,7-8,15-16,19H,5-6,9-14,17-18H2,(H,43,44).

What are the key properties of 6-[[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid?

6-[[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid has a molecular weight of 660.61 g/mol, XLogP of 9.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-4-(trifluoromethyl)quinoline-2-carboxylic acid is sourced from PubChem (CID 138602221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).